CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14881_p7 (12090)

Formula C₂₂H₃₁N₂O₂S

MW 387.56

InChIKey DMNOVGJWPASQDL-RRHGVWJCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 3.6664

PSA 76.2

MR 111.773

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.74969

PM7_Total_Energy_ev -4253.76804

PM7_Electronic_Energy_ev -38095.13405

PM7_Dipole_Debye 12.58096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.758

PM7_LUMO_Energy_ev -3.897

PM7_COSMO_Area_square_ang 408.45

PM7_COSMO_Volue_cubic_ang 487.83

PM7_Electron_Affinity_ev 3.897

PM7_Ionization_Energy_ev 11.758

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -7.8275

PM7_Electronigativity_ev 7.8275

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 7.794142761735149

OPENEYE_Name (3-methoxy-2-thienyl)methyl-[2-[(9~{R})-9-(2-pyridyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]ammonium

SMILES c1ccnc(c1)C2(CCOC3(C2)CCCC3)CC[NH2+]Cc4c(ccs4)OC

Canonical_SMILES COc1ccsc1C[NH2+]CC[C@]1(CCOC2(C1)CCCC2)c1ccccn1

InChI 1/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/p+1/fC22H31N2O2S/h23H/q+1

InChI_3D 1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:19,1,10,11,2,3,4,12,13,21,14,5,22,16,6,20,15,7,9,8,17,18,24,23,26,25,27/E:(3,4)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d3;d7;;s10;s10;s11;;;s14;s8s14s15;s12s13s15;;s9;s17;s21;d5s8;s20s22;s16s18;s7s19;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6741,7.6487,0;-.8675,1.5027,0;-1.9058,8.2888,0;-2.2997,6.7198,0;.8675,1.5027,0;-1.3004,6.7864,0;5.4141,3.8337,0;4.639,4.4797,0;5.0393,2.897,0;3.7851,3.9421,0;2.728,1.4219,0;3.0354,3.1451,0;3.7195,1.2503,0;2.3856,2.3732,0;4.0325,2.9638,0;-3.8307,5.9099,0;-.6593,6.0189,0;1.2638,3.7164,0;.6228,4.4839,0;0,2.0104,0;-.0183,5.2514,0;4.3693,2.0222,0;-2.8314,5.8729,0;-1.0561,7.7608,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1589,7.7707,0;-1.3012,1.7514,0;-1.9405,8.7876,0;5.6923,4.2492,0;5.8563,3.6005,0;4.3298,4.8727,0;4.9975,4.8283,0;5.5204,2.7608,0;4.9542,2.4043,0;3.3158,3.7695,0;3.5644,4.3908,0;2.7284,.9219,0;2.2355,1.3357,0;2.6031,3.3964,0;3.2084,3.6143,0;4.1525,1.0003,0;3.5492,.7802,0;-3.8122,6.4095,0;-3.8492,5.4102,0;-4.3304,5.9283,0;-.2756,6.3394,0;-1.0431,5.6984,0;.88,3.3958,0;1.6476,4.0369,0;.239,4.1634,0;1.0065,4.8044,0;.3655,5.5719,0;-.402,4.9309,0;

Duplicates DB14881_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p7.sdf

Formula	C₂₂H₃₁N₂O₂S
MW	387.56
InChIKey	DMNOVGJWPASQDL-RRHGVWJCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	3.6664
PSA	76.2
MR	111.773
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.74969
PM7_Total_Energy_ev	-4253.76804
PM7_Electronic_Energy_ev	-38095.13405
PM7_Dipole_Debye	12.58096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.758
PM7_LUMO_Energy_ev	-3.897
PM7_COSMO_Area_square_ang	408.45
PM7_COSMO_Volue_cubic_ang	487.83
PM7_Electron_Affinity_ev	3.897
PM7_Ionization_Energy_ev	11.758
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-7.8275
PM7_Electronigativity_ev	7.8275
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	7.794142761735149
OPENEYE_Name	(3-methoxy-2-thienyl)methyl-[2-[(9~{R})-9-(2-pyridyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]ammonium
SMILES	c1ccnc(c1)C2(CCOC3(C2)CCCC3)CC[NH2+]Cc4c(ccs4)OC
Canonical_SMILES	COc1ccsc1C[NH2+]CC[C@]1(CCOC2(C1)CCCC2)c1ccccn1
InChI	1/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/p+1/fC22H31N2O2S/h23H/q+1
InChI_3D	1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:19,1,10,11,2,3,4,12,13,21,14,5,22,16,6,20,15,7,9,8,17,18,24,23,26,25,27/E:(3,4)(8,9)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d3;d7;;s10;s10;s11;;;s14;s8s14s15;s12s13s15;;s9;s17;s21;d5s8;s20s22;s16s18;s7s19;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6741,7.6487,0;-.8675,1.5027,0;-1.9058,8.2888,0;-2.2997,6.7198,0;.8675,1.5027,0;-1.3004,6.7864,0;5.4141,3.8337,0;4.639,4.4797,0;5.0393,2.897,0;3.7851,3.9421,0;2.728,1.4219,0;3.0354,3.1451,0;3.7195,1.2503,0;2.3856,2.3732,0;4.0325,2.9638,0;-3.8307,5.9099,0;-.6593,6.0189,0;1.2638,3.7164,0;.6228,4.4839,0;0,2.0104,0;-.0183,5.2514,0;4.3693,2.0222,0;-2.8314,5.8729,0;-1.0561,7.7608,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1589,7.7707,0;-1.3012,1.7514,0;-1.9405,8.7876,0;5.6923,4.2492,0;5.8563,3.6005,0;4.3298,4.8727,0;4.9975,4.8283,0;5.5204,2.7608,0;4.9542,2.4043,0;3.3158,3.7695,0;3.5644,4.3908,0;2.7284,.9219,0;2.2355,1.3357,0;2.6031,3.3964,0;3.2084,3.6143,0;4.1525,1.0003,0;3.5492,.7802,0;-3.8122,6.4095,0;-3.8492,5.4102,0;-4.3304,5.9283,0;-.2756,6.3394,0;-1.0431,5.6984,0;.88,3.3958,0;1.6476,4.0369,0;.239,4.1634,0;1.0065,4.8044,0;.3655,5.5719,0;-.402,4.9309,0;
Duplicates	DB14881_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p7.sdf